Detailed information for compound 1167014

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 526.472 | Formula: C25H32BrN7O
  • H donors: 1 H acceptors: 4 LogP: 4.32 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ncc(c(n1)N(C1CCCC1(C)C)NC(=O)c1ccc(cc1)CN1CCN(CC1)C)Br
  • InChi: 1S/C25H32BrN7O/c1-25(2)10-4-5-21(25)33(23-20(26)16-28-22(15-27)29-23)30-24(34)19-8-6-18(7-9-19)17-32-13-11-31(3)12-14-32/h6-9,16,21H,4-5,10-14,17H2,1-3H3,(H,30,34)
  • InChiKey: AJCAVBTYVKNIHN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum kinesin-5 0.00721248 0.0328011 0.238623
Trypanosoma cruzi trypanothione reductase, putative 0.00648166 0.0178879 0.00557767
Chlamydia trachomatis glutamate symporter 0.0325737 0.550328 1
Echinococcus multilocularis heat shock protein 0.0120555 0.131628 0.115812
Loa Loa (eye worm) kinesin-like protein KLP2 0.00721248 0.0328011 0.0280093
Trichomonas vaginalis heat shock protein, putative 0.0120555 0.131628 1
Echinococcus multilocularis heat shock protein 90 0.0120555 0.131628 0.115812
Trypanosoma cruzi heat shock protein 90, putative 0.0120555 0.131628 1
Echinococcus granulosus excitatory amino acid transporter 3 0.0325737 0.550328 0.542138
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0160202 0.212533 0.233127
Trypanosoma brucei heat shock protein, putative 0.0120555 0.131628 1
Mycobacterium ulcerans heat shock protein 90 0.00954938 0.0804885 0.5
Plasmodium vivax endoplasmin, putative 0.0120555 0.131628 1
Echinococcus granulosus neutral amino acid transporter 0.0325737 0.550328 0.542138
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0115257 0.120819 0.104805
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0325737 0.550328 0.542138
Toxoplasma gondii heat shock protein HSP90 0.0120555 0.131628 1
Trichomonas vaginalis heat shock protein, putative 0.00820073 0.0529677 0.402403
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0325737 0.550328 1
Trypanosoma brucei heat shock protein 84, putative 0.0115257 0.120819 0.904961
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Leishmania major heat shock protein, putative 0.0115257 0.120819 0.904961
Giardia lamblia Grp94/Hsp90 0.00954938 0.0804885 0.482533
Echinococcus granulosus Excitatory amino acid transporter 0.0325737 0.550328 0.542138
Toxoplasma gondii thioredoxin reductase 0.00648166 0.0178879 0.123729
Trichomonas vaginalis heat shock protein, putative 0.00954938 0.0804885 0.611483
Echinococcus multilocularis endoplasmin 0.00954938 0.0804885 0.0637408
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.00945981 0.0786607 0.0618797
Plasmodium falciparum glutathione reductase 0.00648166 0.0178879 0.123729
Loa Loa (eye worm) heat shock protein 75 0.0115257 0.120819 0.193319
Loa Loa (eye worm) endoplasmin 0.0120555 0.131628 0.213621
Schistosoma mansoni serine-rich repeat protein 0.00862625 0.0616509 0.0524151
Trichomonas vaginalis heat shock protein, putative 0.00954938 0.0804885 0.611483
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0167821 0.228082 0.214022
Trypanosoma brucei Heat shock protein 83, putative 0.0120555 0.131628 1
Trypanosoma brucei heat shock protein, putative 0.0120555 0.131628 1
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Trichomonas vaginalis endoplasmin, putative 0.00820073 0.0529677 0.402403
Echinococcus granulosus heat shock protein 90 0.0120555 0.131628 0.115812
Echinococcus multilocularis excitatory amino acid transporter 2 0.0325737 0.550328 0.542138
Treponema pallidum glutamate/aspartate transporter 0.0125496 0.141712 1
Brugia malayi Endoplasmin precursor 0.0120555 0.131628 0.213621
Trypanosoma cruzi Heat shock protein 83, putative 0.0120555 0.131628 1
Schistosoma mansoni hypothetical protein 0.00862625 0.0616509 0.0524151
Trichomonas vaginalis heat shock protein, putative 0.00945981 0.0786607 0.597597
Echinococcus granulosus neutral amino acid transporter A 0.0325737 0.550328 0.542138
Entamoeba histolytica kinesin, putative 0.00721248 0.0328011 0.238623
Echinococcus granulosus excitatory amino acid transporter 2 0.0325737 0.550328 0.542138
Loa Loa (eye worm) heat shock protein 90 0.0120555 0.131628 0.213621
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0325737 0.550328 0.637704
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Plasmodium vivax heat shock protein 86, putative 0.0120555 0.131628 1
Plasmodium vivax glutathione reductase, putative 0.00648166 0.0178879 0.123729
Trypanosoma cruzi heat shock protein, putative 0.0115257 0.120819 0.905491
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.00945981 0.0786607 0.464038
Trypanosoma brucei heat shock protein, putative 0.0120555 0.131628 1
Trypanosoma brucei heat shock protein, putative 0.0120555 0.131628 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0325737 0.550328 0.542138
Echinococcus granulosus heat shock protein 0.0120555 0.131628 0.115812
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0125496 0.141712 0.148304
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0325737 0.550328 1
Brugia malayi heat shock protein 90 0.0120555 0.131628 0.213621
Loa Loa (eye worm) hypothetical protein 0.00739393 0.0365039 0.0349636
Echinococcus granulosus heat shock protein 90 0.00945981 0.0786607 0.0618797
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.00815587 0.0520523 0.0409188
Schistosoma mansoni endoplasmin 0.0120555 0.131628 0.136227
Plasmodium vivax kinesin-5 0.00721248 0.0328011 0.238623
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0325737 0.550328 0.542138
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Trypanosoma brucei heat shock protein, putative 0.0120555 0.131628 1
Trypanosoma cruzi heat shock protein 85, putative 0.00945981 0.0786607 0.536909
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Echinococcus granulosus kinesin family 1 0.0546097 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0120555 0.131628 1
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0125496 0.141712 0.148304
Trypanosoma brucei heat shock protein, putative 0.0120555 0.131628 1
Schistosoma mansoni heat shock protein 0.0120555 0.131628 0.136227
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0325737 0.550328 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0120555 0.131628 1
Plasmodium vivax heat shock protein 90, putative 0.0115257 0.120819 0.91672
Toxoplasma gondii kinesin motor domain-containing protein 0.00721248 0.0328011 0.238623
Schistosoma mansoni heat shock protein 0.0120555 0.131628 0.136227
Echinococcus multilocularis Excitatory amino acid transporter 0.0325737 0.550328 0.542138
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0325737 0.550328 0.542138
Echinococcus multilocularis heat shock protein 90 0.00945981 0.0786607 0.0618797
Trypanosoma brucei heat shock protein, putative 0.0120555 0.131628 1
Trypanosoma brucei heat shock protein 90, putative 0.0120555 0.131628 1
Echinococcus granulosus Excitatory amino acid transporter 0.0325737 0.550328 0.542138
Echinococcus granulosus endoplasmin 0.00954938 0.0804885 0.0637408
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Trypanosoma cruzi heat shock protein 90, putative 0.00945981 0.0786607 0.536909
Toxoplasma gondii heat shock protein 75, putative 0.0115257 0.120819 0.91672
Echinococcus multilocularis excitatory amino acid transporter 3 0.0325737 0.550328 0.542138
Schistosoma mansoni kinesin eg-5 0.00721248 0.0328011 0.0178616
Plasmodium falciparum endoplasmin, putative 0.00820073 0.0529677 0.393988
Echinococcus granulosus excitatory amino acid transporter 2 0.0325737 0.550328 0.542138
Echinococcus multilocularis neutral amino acid transporter A 0.0325737 0.550328 0.542138
Echinococcus multilocularis neutral amino acid transporter A 0.0325737 0.550328 0.542138
Schistosoma mansoni heat shock protein 0.0115257 0.120819 0.12328
Schistosoma mansoni endoplasmin 0.0120555 0.131628 0.136227
Brugia malayi Hsp90 protein 0.0115257 0.120819 0.193319
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0125496 0.141712 0.126079
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0125496 0.141712 0.126079
Echinococcus granulosus voltage dependent calcium channel subunit 0.0367232 0.635004 0.628356
Plasmodium vivax thioredoxin reductase, putative 0.00648166 0.0178879 0.123729
Echinococcus granulosus voltage dependent calcium channel subunit 0.0167821 0.228082 0.214022
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Loa Loa (eye worm) excitatory amino acid transporter 0.0325737 0.550328 1
Echinococcus granulosus sodium:dicarboxylate symporter 0.0325737 0.550328 0.542138
Trypanosoma brucei heat shock protein, putative 0.0120555 0.131628 1
Echinococcus multilocularis neutral amino acid transporter A 0.0325737 0.550328 0.542138
Echinococcus multilocularis kinesin family 1 0.0546097 1 1
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Trypanosoma brucei heat shock protein 90, putative 0.0120555 0.131628 1
Plasmodium falciparum heat shock protein 90 0.0120555 0.131628 1
Trypanosoma cruzi heat shock protein 85, putative 0.0120555 0.131628 1
Trypanosoma cruzi heat shock protein 85, putative 0.0120555 0.131628 1
Brugia malayi Kinesin motor domain containing protein 0.00721248 0.0328011 0.0280093
Entamoeba histolytica heat shock protein 90, putative 0.0120555 0.131628 1
Treponema pallidum glutamate transporter 0.0125496 0.141712 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.00954938 0.0804885 0.117573
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0115257 0.120819 0.104805
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Toxoplasma gondii heat shock protein 90, putative 0.0120555 0.131628 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.00954938 0.0804885 0.550381
Brugia malayi Excitatory amino acid transporter 0.0325737 0.550328 1
Brugia malayi Cache domain containing protein 0.00739393 0.0365039 0.0349636
Plasmodium falciparum heat shock protein 90, putative 0.0114362 0.118991 0.902639
Echinococcus granulosus neutral amino acid transporter A 0.0325737 0.550328 0.542138
Leishmania major heat shock protein 83-1 0.0120555 0.131628 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0367232 0.635004 0.628356
Schistosoma mansoni hypothetical protein 0.0473972 0.85282 1
Plasmodium falciparum thioredoxin reductase 0.00648166 0.0178879 0.123729
Entamoeba histolytica heat shock protein 90, putative 0.0120555 0.131628 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.00954938 0.0804885 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.104 uM Antiplasmodial activity against Plasmodium falciparum W2 after 48 hrs ChEMBL. 20672841

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20672841

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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